Information card for entry 4066698

Structure parameters

• Formula: C20 H38 Cl2 N6 O5 P2 Rh S2
• Calculated formula: C20 H36 Cl2 N6 O5 P2 Rh S2
• SMILES: [Rh]1234([P]56C[NH+]7S(=O)(=O)N(C5)CN(C6)C7)(Cl)([P]56CN7S(=O)(=O)N(C5)CN(C7)C6)[c]5([c]2([c]1(C)[c]3([c]45C)C)C)C.[Cl-].O
• Title of publication: 2-Thia-1,3,5-triaza-7-phosphaadamantane-2,2-dioxide Revisited: Computational and Experimental Studies of a Neglected Phosphine
• Authors of publication: Sternberg, Michelle; Suresh, Cherumuttathu H.; Mohr, Fabian
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 17
• Pages of publication: 3922
• a: 9.6662 ± 0.0003 Å
• b: 12.841 ± 0.0003 Å
• c: 22.4541 ± 0.0006 Å
• α: 90°
• β: 92.357 ± 0.003°
• γ: 90°
• Cell volume: 2784.73 ± 0.13 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No